The reaction mechanism of Al NPs/PVDF high energy fuel: A ReaxFF MD and DFT study meshing together laser-ignition experimental verification

X Zhao, B Zhu, L Zhu, J Chen, Y Sun - Fuel, 2023 - Elsevier
Abstract Aluminum nanoparticles (Al NPs) with the high energy can be used in rocket
propulsion, but the propellant performance will be limited by the easy agglomeration …

[HTML][HTML] Interaction mechanism between metal hydrides and energetic compounds: an extensive literature survey

Y Zhang, F Yang, F Zhao, S Xu - FirePhysChem, 2022 - Elsevier
The existing results show that the combustion heat, energy level and some other
performance indices of system could be improved effectively, while opportune percentages …

Dissociative adsorption of environment-friendly insulating medium C3F7CN on Cu (111) and Al (111) surface: A theoretical evaluation

X Zhang, Y Li, D Chen, S Xiao, S Tian, J Tang… - Applied Surface …, 2018 - Elsevier
SF 6 is extensively used in electrical applications because of its excellent insulation and arc
extinguishing performance, but its strong greenhouse effect has negative impact on the …

Thermodynamic simulation of the RDX–aluminum interface using ReaxFF molecular dynamics

N Wang, J Peng, A Pang, T He, F Du… - The Journal of …, 2017 - ACS Publications
We use reactive molecular dynamics (RMD) simulations to study the interface between
cyclotrimethylene trinitramine (RDX) and aluminum (Al) with different oxide layers to …

Comparing the Catalytic Effect of Metals for Energetic Materials: Machine Learning Prediction of Adsorption Energies on Metals

X Yang, J Dang, C Zhang, J Li, S Niu, H Gao, B Liu… - Langmuir, 2023 - ACS Publications
Energetic materials (EMs) and metals are the important components of solid propellants,
and a strong catalysis of metals on EMs could further enhance the combustion performance …

Effect of low-concentration RDX dust on solid–liquid mixed fuel characteristics

W Liu, C Bai, Q Liu, J Yao, C Zhang - Combustion and Flame, 2021 - Elsevier
To study the effect of hexogen (RDX) on the explosion characteristics of aluminum powder
and aluminum powder/nitromethane mixed fuel, a 20 L spherical explosion experiment …

Study on the thermal interaction mechanism between C4F7N-N2 and copper, aluminum

Y Li, X Zhang, Q Chen, J Zhang, D Chen, Z Cui, S Xiao… - Corrosion …, 2019 - Elsevier
The thermal interaction mechanism between C 4 F 7 N (fluorinated nitrile)-N 2 gas mixture
using as substitute to SF 6 with metal was investigated. We found that interaction between C …

Molecular dynamics study on the thermal decomposition of 1, 3, 5-trinitro-1, 3, 5-triazinane (RDX) catalyzed by aluminum nanoparticles with different contents

F Xiong, R Xu, H Nie, Q Yan, Y Wu, J Liu, J Chen… - Materials Today …, 2023 - Elsevier
The mechanism of thermal decomposition of 1, 3, 5-trinitro-1, 3, 5-triazinane (RDX)
catalyzed by nano-sized aluminum powder remains unclarified. In the present study …

Molecular reaction dynamics simulation of thermal decomposition for aluminiferous RDX composites

Y Zhao, FQ Zhao, SY Xu, XH Ju - Computational Materials Science, 2020 - Elsevier
A newly parameterized reactive force field with low gradient correction (ReaxFF-lg) is used
to simulate the thermal decomposition of RDX systems. Pure Al, surface nitrided Al (AlN) and …

Theoretical study on the interaction between C5-PFK and Al (1 1 1), Ag (1 1 1): A comparative study

Y Li, X Zhang, D Chen, YL Li, J Zhang, Z Cui… - Applied Surface …, 2019 - Elsevier
Abstract The ketone C 5 F 10 O (C5-PFK) has been considered as substitute for SF 6 in the
past two years. And there are few reports on the interaction between C5-PFK and materials …